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Molecule
Phenylpropene
CAS: 300-57-2 · C9H10
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 300-57-2
- Molecular Formula
- C9H10
- Molecular Mass
- 118.18 g/mol
Identifiers
CAS Registry Number
300-57-2
SMILES
C=CCc1ccccc1
InChI Key
HJWLCRVIBGQPNF-UHFFFAOYSA-N
InChI
InChI=1S/C9H10/c1-2-6-9-7-4-3-5-8-9/h2-5,7-8H,1,6H2
Names and Synonyms
- Phenylpropene Synonym
- Benzene, 2-propen-1-yl- Synonym
- Benzene, allyl- Synonym
- Benzene, 2-propenyl- Synonym
- 2-Propen-1-ylbenzene Synonym
- Allylbenzene Synonym
- 1-Propene, 3-phenyl- Synonym
- 3-Phenylpropene Synonym
- 2-Propenylbenzene Synonym
- 3-Phenyl-1-propene Synonym
- 1-Phenyl-2-propene Synonym
- 1-Benzylethene Synonym
- NSC 18609 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 118.18 g/mol | CAS Common Chemistry |
| 118.17899999999995 g/mol | RDKit | |
| 118.179 g/mol | RDKit | |
| Density | 0.89 g/cm³ | CAS Common Chemistry |
| 0.893 g/cm3 @ 20 °C | CAS Common Chemistry | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Phenylpropene | CAS Common Chemistry |
| Boiling Point | 156 °C | CAS Common Chemistry |
| Canonical SMILES | C=CCC=1C=CC=CC1 | CAS Common Chemistry |
| InChI | InChI=1S/C9H10/c1-2-6-9-7-4-3-5-8-9/h2-5,7-8H,1,6H2 | CAS Common Chemistry |
| InChI Key | InChIKey=HJWLCRVIBGQPNF-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | -40 °C | CAS Common Chemistry |
| Name | Allylbenzene | CAS Common Chemistry |
| Phenylpropene | CAS Common Chemistry | |
| Heavy Atom Count | 9 | RDKit |
| Hydrogen Bond Acceptors | 0 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 0.0 Ų | RDKit |
| LogP | 2.4151000000000007 | RDKit |
| 2.4151 | RDKit | |
| Molar Refractivity | 40.34300000000002 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.1111 | RDKit |
| 0.11 | chempirical lib | |
| Exact Mass | 118.07825032 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
7
6
5
4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
80
60
40
20
0 ppm
| Shift (ppm) | DEPT | Assignment |
|---|
Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
External Resources
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Quick conversion
MW = 118.18 g/mol; density = 0.890 g/mL. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C9H10.
